O-[4-[(2,3-diphenylquinoxalin-6-yl)carbamoyl]phenyl] (3S)-3-phenylpyrrolidine-1-carbothioate

C38H30N4O2S — CID 126338463

IUPACO-[4-[(2,3-diphenylquinoxalin-6-yl)carbamoyl]phenyl] (3S)-3-phenylpyrrolidine-1-carbothioate
SMILESO=C(Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)c1ccc(OC(=S)N2CC[C@@H](c3ccccc3)C2)cc1
InChIInChI=1S/C38H30N4O2S/c43-37(29-16-19-32(20-17-29)44-38(45)42-23-22-30(25-42)26-10-4-1-5-11-26)39-31-18-21-33-34(24-31)41-36(28-14-8-3-9-15-28)35(40-33)27-12-6-2-7-13-27/h1-21,24,30H,22-23,25H2,(H,39,43)/t30-/m1/s1
InChIKeyHPEZEEHUXDVXRS-SSEXGKCCSA-N
MW606.75 g/mol
LogP8.37
Rot. Bonds6

About O-[4-[(2,3-diphenylquinoxalin-6-yl)carbamoyl]phenyl] (3S)-3-phenylpyrrolidine-1-carbothioate

O-[4-[(2,3-diphenylquinoxalin-6-yl)carbamoyl]phenyl] (3S)-3-phenylpyrrolidine-1-carbothioate (PubChem CID 126338463) has the molecular formula C38H30N4O2S and a molecular weight of 606.75 g/mol. Its IUPAC name is O-[4-[(2,3-diphenylquinoxalin-6-yl)carbamoyl]phenyl] (3S)-3-phenylpyrrolidine-1-carbothioate.

Molecular Properties

Compound NameO-[4-[(2,3-diphenylquinoxalin-6-yl)carbamoyl]phenyl] (3S)-3-phenylpyrrolidine-1-carbothioate
PubChem CID126338463
Molecular FormulaC38H30N4O2S
Molecular Weight606.75 g/mol
Exact Mass606.21
IUPAC NameO-[4-[(2,3-diphenylquinoxalin-6-yl)carbamoyl]phenyl] (3S)-3-phenylpyrrolidine-1-carbothioate
SMILESO=C(Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)c1ccc(OC(=S)N2CC[C@@H](c3ccccc3)C2)cc1
InChIInChI=1S/C38H30N4O2S/c43-37(29-16-19-32(20-17-29)44-38(45)42-23-22-30(25-42)26-10-4-1-5-11-26)39-31-18-21-33-34(24-31)41-36(28-14-8-3-9-15-28)35(40-33)27-12-6-2-7-13-27/h1-21,24,30H,22-23,25H2,(H,39,43)/t30-/m1/s1
InChIKeyHPEZEEHUXDVXRS-SSEXGKCCSA-N
XLogP8.37
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.75
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-[4-[(2,3-dipyridin-2-ylquinoxalin-6-yl)carbamoyl]phenyl] morpholine-4-carbothioate
CID 126337347
N-(2,3-dithiophen-2-ylquinoxalin-6-yl)-3-phenylpyrrolidine-1-carboxamide
CID 2925607
N-(2,3-dipyridin-2-ylquinoxalin-6-yl)-3-phenylpyrrolidine-1-carboxamide
CID 5013877
(3S)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-phenylpyrrolidine-1-carboxamide
CID 124593890
3-phenyl-N-[3-[(3-phenylpyrrolidine-1-carbonyl)amino]phenyl]pyrrolidine-1-carboxamide
CID 5112154
N-[3-chloro-2-methyl-4-(3-phenylpyrrolidin-1-yl)quinolin-6-yl]benzamide;hydrochloride
CID 142764266
(4-benzamidophenyl) cyclopentanecarboxylate
CID 26191011
N-(3,4-dimethylphenyl)-4-(3-phenylquinoxalin-2-yl)benzamide
CID 23829183
(2-phenyl-3-pyridin-4-ylquinoxalin-6-yl)-piperidin-1-ylmethanone
CID 135300433
N-(2-cyclopentylbenzotriazol-5-yl)-4-methoxybenzamide
CID 14638297
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044
N-(3,4-dimethylphenyl)-3-phenylpyrrolidine-1-carboxamide
CID 5065354

Frequently Asked Questions

What is the IUPAC name of O-[4-[(2,3-diphenylquinoxalin-6-yl)carbamoyl]phenyl] (3S)-3-phenylpyrrolidine-1-carbothioate?
The IUPAC name of O-[4-[(2,3-diphenylquinoxalin-6-yl)carbamoyl]phenyl] (3S)-3-phenylpyrrolidine-1-carbothioate (CID 126338463) is O-[4-[(2,3-diphenylquinoxalin-6-yl)carbamoyl]phenyl] (3S)-3-phenylpyrrolidine-1-carbothioate.
What is the SMILES notation for O-[4-[(2,3-diphenylquinoxalin-6-yl)carbamoyl]phenyl] (3S)-3-phenylpyrrolidine-1-carbothioate?
The canonical SMILES for O-[4-[(2,3-diphenylquinoxalin-6-yl)carbamoyl]phenyl] (3S)-3-phenylpyrrolidine-1-carbothioate is O=C(Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)c1ccc(OC(=S)N2CC[C@@H](c3ccccc3)C2)cc1.
What is the InChIKey of O-[4-[(2,3-diphenylquinoxalin-6-yl)carbamoyl]phenyl] (3S)-3-phenylpyrrolidine-1-carbothioate?
The InChIKey is HPEZEEHUXDVXRS-SSEXGKCCSA-N. The full InChI is InChI=1S/C38H30N4O2S/c43-37(29-16-19-32(20-17-29)44-38(45)42-23-22-30(25-42)26-10-4-1-5-11-26)39-31-18-21-33-34(24-31)41-36(28-14-8-3-9-15-28)35(40-33)27-12-6-2-7-13-27/h1-21,24,30H,22-23,25H2,(H,39,43)/t30-/m1/s1.
What are the key properties of O-[4-[(2,3-diphenylquinoxalin-6-yl)carbamoyl]phenyl] (3S)-3-phenylpyrrolidine-1-carbothioate?
O-[4-[(2,3-diphenylquinoxalin-6-yl)carbamoyl]phenyl] (3S)-3-phenylpyrrolidine-1-carbothioate has a molecular weight of 606.75 g/mol, XLogP of 8.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4-[(2,3-diphenylquinoxalin-6-yl)carbamoyl]phenyl] (3S)-3-phenylpyrrolidine-1-carbothioate is sourced from PubChem (CID 126338463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).